4-[(6-nitrothieno[3,2-b]pyridin-7-yl)amino]cyclohexane-1-carbonitrile

C14H14N4O2S — CID 86717430

IUPAC4-[(6-nitrothieno[3,2-b]pyridin-7-yl)amino]cyclohexane-1-carbonitrile
SMILESN#CC1CCC(Nc2c([N+](=O)[O-])cnc3ccsc23)CC1
InChIInChI=1S/C14H14N4O2S/c15-7-9-1-3-10(4-2-9)17-13-12(18(19)20)8-16-11-5-6-21-14(11)13/h5-6,8-10H,1-4H2,(H,16,17)
InChIKeyNKPYQTZUPCASHB-UHFFFAOYSA-N
MW302.36 g/mol
LogP3.70
Rot. Bonds3

About 4-[(6-nitrothieno[3,2-b]pyridin-7-yl)amino]cyclohexane-1-carbonitrile

4-[(6-nitrothieno[3,2-b]pyridin-7-yl)amino]cyclohexane-1-carbonitrile (PubChem CID 86717430) has the molecular formula C14H14N4O2S and a molecular weight of 302.36 g/mol. Its IUPAC name is 4-[(6-nitrothieno[3,2-b]pyridin-7-yl)amino]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name4-[(6-nitrothieno[3,2-b]pyridin-7-yl)amino]cyclohexane-1-carbonitrile
PubChem CID86717430
Molecular FormulaC14H14N4O2S
Molecular Weight302.36 g/mol
Exact Mass302.08
IUPAC Name4-[(6-nitrothieno[3,2-b]pyridin-7-yl)amino]cyclohexane-1-carbonitrile
SMILESN#CC1CCC(Nc2c([N+](=O)[O-])cnc3ccsc23)CC1
InChIInChI=1S/C14H14N4O2S/c15-7-9-1-3-10(4-2-9)17-13-12(18(19)20)8-16-11-5-6-21-14(11)13/h5-6,8-10H,1-4H2,(H,16,17)
InChIKeyNKPYQTZUPCASHB-UHFFFAOYSA-N
XLogP3.70
TPSA91.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(6-nitrothieno[3,2-b]pyridin-7-yl)amino]cyclohexane-1-carbonitrile?
The IUPAC name of 4-[(6-nitrothieno[3,2-b]pyridin-7-yl)amino]cyclohexane-1-carbonitrile (CID 86717430) is 4-[(6-nitrothieno[3,2-b]pyridin-7-yl)amino]cyclohexane-1-carbonitrile.
What is the SMILES notation for 4-[(6-nitrothieno[3,2-b]pyridin-7-yl)amino]cyclohexane-1-carbonitrile?
The canonical SMILES for 4-[(6-nitrothieno[3,2-b]pyridin-7-yl)amino]cyclohexane-1-carbonitrile is N#CC1CCC(Nc2c([N+](=O)[O-])cnc3ccsc23)CC1.
What is the InChIKey of 4-[(6-nitrothieno[3,2-b]pyridin-7-yl)amino]cyclohexane-1-carbonitrile?
The InChIKey is NKPYQTZUPCASHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O2S/c15-7-9-1-3-10(4-2-9)17-13-12(18(19)20)8-16-11-5-6-21-14(11)13/h5-6,8-10H,1-4H2,(H,16,17).
What are the key properties of 4-[(6-nitrothieno[3,2-b]pyridin-7-yl)amino]cyclohexane-1-carbonitrile?
4-[(6-nitrothieno[3,2-b]pyridin-7-yl)amino]cyclohexane-1-carbonitrile has a molecular weight of 302.36 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-nitrothieno[3,2-b]pyridin-7-yl)amino]cyclohexane-1-carbonitrile is sourced from PubChem (CID 86717430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).